GENERAL INFO

Title: ebe_1e
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88284
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C18H12N2O4S3
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2297.86511091 Eh

Spin

S^2

S**2 before annihilation = 0.7779

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.8253 -16.4000 13.1252 26.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.6788 -223.1923 -186.3872 -45.4373 52.1301 65.3940

JOB |

Energies

Energy Value Units
SCF Done: -2297.86511091 Eh
Zero-point correction 0.276113 Eh
Thermal correction to Energy 0.297542 Eh
Thermal correction to Enthalpy 0.298487 Eh
Thermal correction to Gibbs Free Energy 0.222833 Eh
Sum of electronic and zero-point Energies -2297.588998 Eh
Sum of electronic and thermal Energies -2297.567569 Eh
Sum of electronic and thermal Enthalpies -2297.566624 Eh
Sum of electronic and thermal Free Energies -2297.642278 Eh

Spin

S^2

S**2 before annihilation = 0.7779

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.8253 -16.4000 13.1252 26.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.6788 -223.1923 -186.3872 -45.4373 52.1301 65.3940

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